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GitHubLíon na míonna: 9

Simple python script to plot band structure from QuantumESPRESSO and VASP

Notifications You must be signed in to change notification settings Some simple python scripts to plot bandstructures from DFT programmes. So far we have vasp_bandplot.py (for VASP) and qe_bandplot.py ...
GitHubLíon na míonna: 8

Python package to process electronic structure calculation data (e.g., continuum solvation free energy) and statistical mechanics data (e.g., NASA polynomials) from Gaussian16 ...

We have provided a notebook of examples that calculate the free energy of solvation, in dft_toolbox/notebooks/DFT_Toolbox_Code_Snippets.ipynb.
IEEE5y

AutoFFT: A Template-Based FFT Codes Auto-Generation Framework for ARM and X86 CPUs

Abstract: The discrete Fourier transform (DFT) is widely used in scientific and engineering computation. This paper proposes a template-based code generation framework named AutoFFT that can ...
C&ENLíon na míonna: 3

DFT-Based Calculation of the Vibrational Sum Frequency Generation Spectrum of Noncentrosymmetric Domains Interspersed in an Amorphous Matrix

Vibrational sum frequency generation (SFG) spectroscopy can selectively probe noncentrosymmetric arrangements of molecules or crystalline domains buried in amorphous bulk phases. This attribute makes ...
IEEE26 lá

Stacked Intelligent Metasurface Performs a 2D DFT in the Wave Domain for DOA Estimation

Abstract: Staked intelligent metasurface (SIM) based techniques are developed to perform two-dimensional (2D) direction-of-arrival (DOA) estimation. In contrast to conventional designs, an advanced ...